EcoDrugPlus


Keyword(s):	Human Metabolites
Molecule Category	Free-form
UNII	SAQ9Z5ZSC8
EPA CompTox	DTXSID3064146

Keyword(s):

Human Metabolites

Molecule Category

Free-form

UNII

SAQ9Z5ZSC8

EPA CompTox

DTXSID3064146


InChI Key	LFNXCUNDYSYVJY-UHFFFAOYSA-N
Smiles	Cc1cc(ccc1)P(c1cc(C)ccc1)c1cc(C)ccc1
InChI	InChI=1S/C21H21P/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15H,1-3H3

InChI Key

LFNXCUNDYSYVJY-UHFFFAOYSA-N

Smiles

Cc1cc(ccc1)P(c1cc(C)ccc1)c1cc(C)ccc1

InChI

InChI=1S/C21H21P/c1-16-7-4-10-19(13-16)22(20-11-5-8-17(2)14-20)21-12-6-9-18(3)15-21/h4-15H,1-3H3

Property Name	Value
Molecular Formula	C21H21P1
Molecular Weight	304.14
AlogP	4.37
Number of Rotational Bond	3.0
Heavy Atoms	22.0

Property Name

Value

Molecular Formula

C21H21P1

Molecular Weight

304.14

AlogP

4.37

Number of Rotational Bond

3.0

Heavy Atoms

22.0

Resources	Reference
CAS NUMBER	6224-63-1
NORMAN SUSDAT
FDA SRS	SAQ9Z5ZSC8
PubChem	80362
ChemSpider	72591.0

Resources

Reference

CAS NUMBER

6224-63-1

NORMAN SUSDAT

FDA SRS

SAQ9Z5ZSC8

PubChem

80362

ChemSpider

72591.0

EcoDrug+ was developed under the PREMIER Innovative Medicines Initiative 2 Joint Undertaking (JU) under grant agreement No 875508. The JU receives support from the EU’s Horizon 2020 research and innovation programme and the European Federation of Pharmaceutical Industries and Associations (EFPIA). The views reflect only the authors’ perspective and the JU is not responsible for any use that may be made of the information EcoDrug+ contains.

Elements of EcoDrug+ were developed under the Biocenter Finland Drug Discovery and Chemical Biology network. CSC-IT Center for Science Ltd is thanked for providing computational resources. Credit is given to Ensembl for collecting species images (provided under public domain licences such as Wikimedia and NHGRI).

Content of EcoDrug+ is provided without guarantee for correctness.

Cite Us:

Ashenafi Legehar, Siobhán Monaghan, Mael Briand, Akseli Niemelä, Leo Ghemtio, Ziaurrehman Tanoli, A Ross Brown, Charles R Tyler, Henri Xhaard, EcoDrug PLUS: an advanced database for drug target conservation analysis and environmental risk assessment, Nucleic Acids Research, 2025, gkaf1251 Read...

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Last update: Monday, 3 November 2025

PHOSPHINE, TRIS(3-METHYLPHENYL)-

Structure

Physicochemical Descriptors

Cross References